6X4J

PANK3 complex structure with compound PZ-2863

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	98.428, 98.428, 68.922
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.250 - 2.300
R-factor	0.2003
Rwork	0.198
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kpr
RMSD bond length	0.003
RMSD bond angle	0.601
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.103	0.996
Number of reflections	17454	1225
<I/σ(I)>	20.2	1.8
Completeness [%]	99.8	99.9
Redundancy	6.2	5.5
CC(1/2)	0.998	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291.15	PEG 4000, ammonium acetate, citrate